Conversion factors
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=wp), | public, | parameter | :: | aatoau | = | 1.0_wp/autoaa |
Conversion factor from Ångström to bohr |
| real(kind=wp), | public, | parameter | :: | autoaa | = | bohr*1e10_wp |
Conversion factor from bohr to Ångström |
| real(kind=wp), | public, | parameter | :: | autoc | = | codata%e |
Coulomb to atomic charge units |
| real(kind=wp), | public, | parameter | :: | autoeV | = | hartree/codata%e |
Conversion factor from hartree to electron volts |
| real(kind=wp), | public, | parameter | :: | autogmol | = | codata%me*codata%na*1e+3_wp |
Molecular mass per mole (g/mol) to electron mass (a.u.) |
| real(kind=wp), | public, | parameter | :: | autokcal | = | autokJ*Jtocal |
Conversion from hartree to kcal/mol |
| real(kind=wp), | public, | parameter | :: | autokg | = | codata%me |
Conversion from electron mass (a.u.) to kg |
| real(kind=wp), | public, | parameter | :: | autokj | = | hartree*codata%na*1e-3_wp |
Conversion from hartree to kJ/mol |
| real(kind=wp), | public, | parameter | :: | autonm | = | codata%h*codata%c/hartree*1e+9_wp |
Conversion from hartree to nanometers (wavelength) |
| real(kind=wp), | public, | parameter | :: | autorcm | = | hartree/(codata%h*codata%c)*1e-2_wp |
Conversion from hartree to reciprocal centimeters |
| real(kind=wp), | public, | parameter | :: | caltoj | = | 4.184_wp |
Conversion factor between calorie and joule |
| real(kind=wp), | public, | parameter | :: | ctoau | = | 1.0_wp/autoc |
Atomic charge units to Coulomb |
| real(kind=wp), | public, | parameter | :: | evtoau | = | 1.0_wp/autoev |
Conversion factor from electron volts to hartree |
| real(kind=wp), | public, | parameter | :: | gmoltoau | = | 1.0_wp/autogmol |
Electron mass (a.u.) to molecular mass per mole (g/mol) |
| real(kind=wp), | public, | parameter | :: | gmoltokg | = | gmoltoau*autokg |
Molecular mass per mole (g/mol) to kg |
| real(kind=wp), | public, | parameter | :: | jtocal | = | 1.0_wp/caltoj |
Conversion factor between joule and calorie |
| real(kind=wp), | public, | parameter | :: | kcaltoau | = | 1.0_wp/autokcal |
Conversion from kcal/mol to hartree |
| real(kind=wp), | public, | parameter | :: | kgtoau | = | 1.0_wp/autokg |
Conversion from kg to electron mass (a.u.) |
| real(kind=wp), | public, | parameter | :: | kgtogmol | = | 1.0_wp/gmoltokg |
kg to molecular mass per mole (g/mol) |
| real(kind=wp), | public, | parameter | :: | kjtoau | = | 1.0_wp/autokj |
Conversion from kJ/mol to hartree |
| real(kind=wp), | public, | parameter | :: | nmtoau | = | 1.0_wp/autonm |
Conversion from nanometers (wavelength) to hartree |
| real(kind=wp), | public, | parameter | :: | rcmtoau | = | 1.0_wp/autorcm |
Conversion from reciprocal centimeters to hartree |